# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:43:18 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 965  965  '[3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid'  ligand  72  41  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_965
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 965  O37   O   OH1   0  -0.593  10.2859  -1.2471   2.1132
 965  C35   C   C     0   0.557   9.2907  -0.6275   1.4890
 965  O36   O   O     0  -0.434   8.8338   0.4258   1.8506
 965  C34   C   CH2   0  -0.691   8.8199  -1.4166   0.2918
 965  C32   C   CR6   0   0.159   7.7538  -0.7031  -0.4840
 965  C31   C   CR16  0  -0.321   8.0978   0.1872  -1.4999
 965  C30   C   CR16  0  -0.229   7.1019   0.8473  -2.1981
 965  C29   C   CR16  0  -0.394   5.7583   0.6386  -1.9064
 965  C28   C   CR6   0   0.402   5.4124  -0.2529  -0.8941
 965  O27   O   O2    0  -0.477   4.1465  -0.5374  -0.5311
 965  C26   C   CH2   0  -0.171   3.0820   0.1024  -1.2149
 965  C25   C   CH2   0  -0.474   1.7743  -0.3868  -0.6293
 965  C17   C   CH2   0  -0.285   0.5950   0.2532  -1.3509
 965  N09   N   NT    0  -0.409  -0.6813  -0.1292  -0.7715
 965  C16   C   CH2   0  -0.355  -1.0964  -1.4528  -1.1976
 965  C18   C   CR6   0   0.190  -2.1126  -2.0262  -0.2423
 965  C23   C   CR16  0  -0.267  -1.7110  -2.2368   1.0758
 965  C22   C   CR16  0  -0.212  -2.5713  -2.7606   2.0187
 965  C21   C   CR16  0  -0.331  -3.8747  -3.0755   1.6636
 965  C20   C   CR6   0  -0.115  -4.3148  -2.8634   0.3662
 965  C19   C   CR6   0  -0.165  -3.4247  -2.3378  -0.5776
 965  CL4   CL  CL    0  -0.112  -3.9813  -2.0420  -2.1943
 965  C39   C   CT    0   1.073  -5.7330  -3.1941  -0.0003
 965  F41   F   F     0  -0.300  -6.4095  -3.6980   1.0356
 965  F40   F   F     0  -0.311  -6.4109  -2.1162  -0.4137
 965  F42   F   F     0  -0.311  -5.8028  -4.1030  -0.9807
 965  C08   C   CH2   0  -0.235  -1.7285   0.8499  -0.9833
 965  C07   C   CH1   0  -0.495  -1.5264   2.1310  -0.1664
 965  C01   C   CR6   0   0.214  -2.6521   3.1113  -0.4273
 965  C02   C   CR16  0  -0.334  -2.3668   4.3829  -0.9169
 965  C03   C   CR16  0  -0.236  -3.3794   5.3013  -1.1644
 965  C04   C   CR16  0  -0.274  -4.7026   4.9582  -0.9266
 965  C05   C   CR16  0  -0.235  -5.0015   3.6912  -0.4411
 965  C06   C   CR16  0  -0.314  -3.9859   2.7787  -0.1945
 965  C10   C   CR6   0   0.237  -1.3388   1.8695   1.3125
 965  C15   C   CR16  0  -0.298  -2.1574   0.9971   2.0260
 965  C14   C   CR16  0  -0.239  -1.9792   0.8072   3.3883
 965  C13   C   CR16  0  -0.277  -0.9751   1.4871   4.0662
 965  C12   C   CR16  0  -0.241  -0.1503   2.3563   3.3665
 965  C11   C   CR16  0  -0.320  -0.3337   2.5415   2.0021
 965  C33   C   CR16  0  -0.397   6.4176  -0.9175  -0.1886
 965  H37   H   HOH1  0   0.481  10.5705  -0.7289   2.8808
 965  H341  H   HCH2  0   0.304   9.6862  -1.6307  -0.3401
 965  H342  H   HCH2  0   0.306   8.4629  -2.3877   0.6472
 965  H31   H   HCR6  0   0.250   9.1389   0.3566  -1.7449
 965  H30   H   HCR6  0   0.259   7.3643   1.5363  -2.9908
 965  H29   H   HCR6  0   0.278   5.0088   1.1706  -2.4759
 965  H261  H   HCH2  0   0.222   3.1616   1.1909  -1.1088
 965  H262  H   HCH2  0   0.222   3.1269  -0.1253  -2.2864
 965  H251  H   HCH2  0   0.236   1.7330  -1.4765  -0.7067
 965  H252  H   HCH2  0   0.240   1.7128  -0.1319   0.4313
 965  H171  H   HCH2  0   0.242   0.7027   1.3360  -1.2733
 965  H172  H   HCH2  0   0.210   0.6382   0.0259  -2.4287
 965  H161  H   HCH2  0   0.234  -1.4612  -1.4617  -2.2323
 965  H162  H   HCH2  0   0.270  -0.2283  -2.1145  -1.1809
 965  H23   H   HCR6  0   0.268  -0.7008  -1.9649   1.3531
 965  H22   H   HCR6  0   0.270  -2.2379  -2.9220   3.0344
 965  H21   H   HCR6  0   0.279  -4.5403  -3.4838   2.4102
 965  H081  H   HCH2  0   0.227  -1.8398   1.1227  -2.0452
 965  H082  H   HCH2  0   0.224  -2.6797   0.3983  -0.6934
 965  H07   H   HCH1  0   0.271  -0.6140   2.6191  -0.5194
 965  H02   H   HCR6  0   0.250  -1.3367   4.6592  -1.1098
 965  H03   H   HCR6  0   0.255  -3.1307   6.2837  -1.5448
 965  H04   H   HCR6  0   0.255  -5.4954   5.6692  -1.1193
 965  H05   H   HCR6  0   0.256  -6.0299   3.4100  -0.2544
 965  H06   H   HCR6  0   0.237  -4.2487   1.7995   0.1862
 965  H15   H   HCR6  0   0.231  -2.9433   0.4461   1.5246
 965  H14   H   HCR6  0   0.248  -2.6246   0.1216   3.9224
 965  H13   H   HCR6  0   0.251  -0.8351   1.3364   5.1289
 965  H12   H   HCR6  0   0.251   0.6393   2.8888   3.8813
 965  H111  H   HCR6  0   0.242   0.3195   3.2200   1.4649
 965  H33   H   HCR6  0   0.257   6.1393  -1.6109   0.5973

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 965  O37  C35   single    1.328  0.020  1.328
 965  O37  H37   single    0.850  0.020  0.980
 965  C35  O36   double    1.204  0.020  1.204
 965  C35  C34   single    1.509  0.020  1.509
 965  C34  C32   single    1.499  0.020  1.499
 965  C34  H341  single    0.970  0.020  1.090
 965  C34  H342  single    0.970  0.020  1.090
 965  C32  C31   aromatic  1.394  0.020  1.394
 965  C32  C33   aromatic  1.385  0.020  1.385
 965  C31  C30   aromatic  1.384  0.020  1.384
 965  C31  H31   single    0.930  0.020  1.080
 965  C30  C29   aromatic  1.391  0.020  1.391
 965  C30  H30   single    0.930  0.020  1.080
 965  C29  C28   aromatic  1.393  0.020  1.393
 965  C29  H29   single    0.930  0.020  1.080
 965  C28  O27   single    1.347  0.020  1.347
 965  C28  C33   aromatic  1.396  0.020  1.396
 965  O27  C26   single    1.418  0.020  1.418
 965  C26  C25   single    1.514  0.020  1.514
 965  C26  H261  single    0.970  0.020  1.090
 965  C26  H262  single    0.970  0.020  1.090
 965  C25  C17   single    1.524  0.020  1.524
 965  C25  H251  single    0.970  0.020  1.090
 965  C25  H252  single    0.970  0.020  1.090
 965  C17  N09   single    1.453  0.020  1.453
 965  C17  H171  single    0.970  0.020  1.090
 965  C17  H172  single    0.970  0.020  1.090
 965  N09  C16   single    1.451  0.020  1.451
 965  N09  C08   single    1.449  0.020  1.449
 965  C16  C18   single    1.508  0.020  1.508
 965  C16  H161  single    0.970  0.020  1.090
 965  C16  H162  single    0.970  0.020  1.090
 965  C18  C23   aromatic  1.394  0.020  1.394
 965  C18  C19   aromatic  1.390  0.020  1.390
 965  C23  C22   aromatic  1.380  0.020  1.380
 965  C23  H23   single    0.930  0.020  1.080
 965  C22  C21   aromatic  1.387  0.020  1.387
 965  C22  H22   single    0.930  0.020  1.080
 965  C21  C20   aromatic  1.386  0.020  1.386
 965  C21  H21   single    0.930  0.020  1.080
 965  C20  C19   aromatic  1.400  0.020  1.400
 965  C20  C39   single    1.502  0.020  1.502
 965  C19  CL4   single    1.735  0.020  1.735
 965  C39  F41   single    1.336  0.020  1.336
 965  C39  F40   single    1.339  0.020  1.339
 965  C39  F42   single    1.339  0.020  1.339
 965  C08  C07   single    1.533  0.020  1.533
 965  C08  H081  single    0.970  0.020  1.090
 965  C08  H082  single    0.970  0.020  1.090
 965  C07  C01   single    1.515  0.020  1.515
 965  C07  C10   single    1.513  0.020  1.513
 965  C07  H07   single    0.970  0.020  1.090
 965  C01  C02   aromatic  1.392  0.020  1.392
 965  C01  C06   aromatic  1.394  0.020  1.394
 965  C02  C03   aromatic  1.389  0.020  1.389
 965  C02  H02   single    0.930  0.020  1.080
 965  C03  C04   aromatic  1.387  0.020  1.387
 965  C03  H03   single    0.930  0.020  1.080
 965  C04  C05   aromatic  1.389  0.020  1.389
 965  C04  H04   single    0.930  0.020  1.080
 965  C05  C06   aromatic  1.387  0.020  1.387
 965  C05  H05   single    0.930  0.020  1.080
 965  C06  H06   single    0.930  0.020  1.080
 965  C10  C15   aromatic  1.393  0.020  1.393
 965  C10  C11   aromatic  1.392  0.020  1.392
 965  C15  C14   aromatic  1.387  0.020  1.387
 965  C15  H15   single    0.930  0.020  1.080
 965  C14  C13   aromatic  1.389  0.020  1.389
 965  C14  H14   single    0.930  0.020  1.080
 965  C13  C12   aromatic  1.388  0.020  1.388
 965  C13  H13   single    0.930  0.020  1.080
 965  C12  C11   aromatic  1.389  0.020  1.389
 965  C12  H12   single    0.930  0.020  1.080
 965  C11  H111  single    0.930  0.020  1.080
 965  C33  H33   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 965  H37   O37  C35   110.06  3.000
 965  C34   C35  O36   125.26  3.000
 965  C34   C35  O37   111.27  3.000
 965  O36   C35  O37   123.47  3.000
 965  H342  C34  H341  105.81  3.000
 965  H342  C34  C32   111.01  3.000
 965  H341  C34  C32   110.95  3.000
 965  H342  C34  C35   107.95  3.000
 965  H341  C34  C35   108.28  3.000
 965  C32   C34  C35   112.56  3.000
 965  C33   C32  C31   119.49  3.000
 965  C33   C32  C34   120.13  3.000
 965  C31   C32  C34   120.38  3.000
 965  H31   C31  C30   120.20  3.000
 965  H31   C31  C32   120.14  3.000
 965  C30   C31  C32   119.66  3.000
 965  H30   C30  C29   118.90  3.000
 965  H30   C30  C31   119.91  3.000
 965  C29   C30  C31   121.19  3.000
 965  H29   C29  C28   121.71  3.000
 965  H29   C29  C30   119.04  3.000
 965  C28   C29  C30   119.24  3.000
 965  C33   C28  O27   116.09  3.000
 965  C33   C28  C29   119.55  3.000
 965  O27   C28  C29   124.36  3.000
 965  C26   O27  C28   118.71  3.000
 965  H262  C26  H261  107.32  3.000
 965  H262  C26  C25   110.26  3.000
 965  H261  C26  C25   110.25  3.000
 965  H262  C26  O27   110.30  3.000
 965  H261  C26  O27   110.29  3.000
 965  C25   C26  O27   108.43  3.000
 965  H252  C25  H251  107.41  3.000
 965  H252  C25  C17   108.56  3.000
 965  H251  C25  C17   110.85  3.000
 965  H252  C25  C26   110.41  3.000
 965  H251  C25  C26   109.11  3.000
 965  C17   C25  C26   110.46  3.000
 965  H172  C17  H171  105.69  3.000
 965  H172  C17  N09   111.72  3.000
 965  H171  C17  N09   108.64  3.000
 965  H172  C17  C25   110.25  3.000
 965  H171  C17  C25   107.87  3.000
 965  N09   C17  C25   112.37  3.000
 965  C08   N09  C16   111.51  3.000
 965  C08   N09  C17   113.50  3.000
 965  C16   N09  C17   111.98  3.000
 965  H162  C16  H161  105.89  3.000
 965  H162  C16  C18   107.20  3.000
 965  H161  C16  C18   111.73  3.000
 965  H162  C16  N09   108.72  3.000
 965  H161  C16  N09   112.30  3.000
 965  C18   C16  N09   110.71  3.000
 965  C19   C18  C23   117.80  3.000
 965  C19   C18  C16   124.66  3.000
 965  C23   C18  C16   117.54  3.000
 965  H23   C23  C22   120.15  3.000
 965  H23   C23  C18   118.24  3.000
 965  C22   C23  C18   121.60  3.000
 965  H22   C22  C21   119.76  3.000
 965  H22   C22  C23   120.43  3.000
 965  C21   C22  C23   119.81  3.000
 965  H21   C21  C20   120.60  3.000
 965  H21   C21  C22   119.20  3.000
 965  C20   C21  C22   120.21  3.000
 965  C39   C20  C19   121.24  3.000
 965  C39   C20  C21   119.64  3.000
 965  C19   C20  C21   119.12  3.000
 965  CL4   C19  C20   119.23  3.000
 965  CL4   C19  C18   119.31  3.000
 965  C20   C19  C18   121.46  3.000
 965  F42   C39  F40   107.10  3.000
 965  F42   C39  F41   106.58  3.000
 965  F40   C39  F41   106.66  3.000
 965  F42   C39  C20   112.18  3.000
 965  F40   C39  C20   112.10  3.000
 965  F41   C39  C20   111.84  3.000
 965  H082  C08  H081  105.67  3.000
 965  H082  C08  C07   108.60  3.000
 965  H081  C08  C07   108.66  3.000
 965  H082  C08  N09   108.13  3.000
 965  H081  C08  N09   112.40  3.000
 965  C07   C08  N09   113.05  3.000
 965  H07   C07  C10   106.81  3.000
 965  H07   C07  C01   106.00  3.000
 965  C10   C07  C01   111.84  3.000
 965  H07   C07  C08   108.12  3.000
 965  C10   C07  C08   113.12  3.000
 965  C01   C07  C08   110.55  3.000
 965  C06   C01  C02   118.21  3.000
 965  C06   C01  C07   121.84  3.000
 965  C02   C01  C07   119.95  3.000
 965  H02   C02  C03   119.51  3.000
 965  H02   C02  C01   119.35  3.000
 965  C03   C02  C01   121.14  3.000
 965  H03   C03  C04   120.26  3.000
 965  H03   C03  C02   119.67  3.000
 965  C04   C03  C02   120.07  3.000
 965  H04   C04  C05   120.24  3.000
 965  H04   C04  C03   120.38  3.000
 965  C05   C04  C03   119.38  3.000
 965  H05   C05  C06   119.60  3.000
 965  H05   C05  C04   120.11  3.000
 965  C06   C05  C04   120.29  3.000
 965  H06   C06  C05   118.65  3.000
 965  H06   C06  C01   120.44  3.000
 965  C05   C06  C01   120.91  3.000
 965  C11   C10  C15   118.22  3.000
 965  C11   C10  C07   119.35  3.000
 965  C15   C10  C07   122.41  3.000
 965  H15   C15  C14   118.58  3.000
 965  H15   C15  C10   120.53  3.000
 965  C14   C15  C10   120.89  3.000
 965  H14   C14  C13   120.01  3.000
 965  H14   C14  C15   119.65  3.000
 965  C13   C14  C15   120.34  3.000
 965  H13   C13  C12   120.36  3.000
 965  H13   C13  C14   120.29  3.000
 965  C12   C13  C14   119.35  3.000
 965  H12   C12  C11   119.85  3.000
 965  H12   C12  C13   120.13  3.000
 965  C11   C12  C13   120.02  3.000
 965  H111  C11  C12   119.37  3.000
 965  H111  C11  C10   119.45  3.000
 965  C12   C11  C10   121.17  3.000
 965  H33   C33  C28   119.06  3.000
 965  H33   C33  C32   120.08  3.000
 965  C28   C33  C32   120.86  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 965  CONST_01  C29   C30  C31  C32     0.00   0.0  0
 965  CONST_02  C29   C28  C33  C32     0.00   0.0  0
 965  CONST_03  C28   C33  C32  C31     0.00   0.0  0
 965  CONST_04  C28   C29  C30  C31     0.00   0.0  0
 965  CONST_05  C33   C32  C31  C30     0.00   0.0  0
 965  CONST_06  C33   C28  C29  C30     0.00   0.0  0
 965  CONST_07  C21   C22  C23  C18     0.00   0.0  0
 965  CONST_08  C21   C20  C19  C18     0.00   0.0  0
 965  CONST_09  C20   C19  C18  C23     0.00   0.0  0
 965  CONST_10  C20   C21  C22  C23     0.00   0.0  0
 965  CONST_11  C19   C18  C23  C22     0.00   0.0  0
 965  CONST_12  C19   C20  C21  C22     0.00   0.0  0
 965  CONST_13  C04   C03  C02  C01     0.00   0.0  0
 965  CONST_14  C04   C05  C06  C01     0.00   0.0  0
 965  CONST_15  C05   C06  C01  C02     0.00   0.0  0
 965  CONST_16  C05   C04  C03  C02     0.00   0.0  0
 965  CONST_17  C06   C01  C02  C03     0.00   0.0  0
 965  CONST_18  C06   C05  C04  C03     0.00   0.0  0
 965  CONST_19  C13   C14  C15  C10     0.00   0.0  0
 965  CONST_20  C13   C12  C11  C10     0.00   0.0  0
 965  CONST_21  C12   C11  C10  C15     0.00   0.0  0
 965  CONST_22  C12   C13  C14  C15     0.00   0.0  0
 965  CONST_23  C11   C10  C15  C14     0.00   0.0  0
 965  CONST_24  C11   C12  C13  C14     0.00   0.0  0
 965  CONST_25  C30   C31  C32  C34   180.00   0.0  0
 965  CONST_26  C28   C33  C32  C34   180.00   0.0  0
 965  CONST_27  O27   C28  C33  C32   180.00   0.0  0
 965  CONST_28  O27   C28  C29  C30   180.00   0.0  0
 965  CONST_29  C22   C23  C18  C16   180.00   0.0  0
 965  CONST_30  C20   C19  C18  C16   180.00   0.0  0
 965  CONST_31  C39   C20  C19  C18   180.00   0.0  0
 965  CONST_32  CL4   C19  C18  C23   180.00   0.0  0
 965  CONST_33  C39   C20  C21  C22   180.00   0.0  0
 965  CONST_34  CL4   C19  C20  C21   180.00   0.0  0
 965  CONST_35  C03   C02  C01  C07   180.00   0.0  0
 965  CONST_36  C05   C06  C01  C07   180.00   0.0  0
 965  CONST_37  C14   C15  C10  C07   180.00   0.0  0
 965  CONST_38  C12   C11  C10  C07   180.00   0.0  0
 965  CONST_39  H30   C30  C31  C32   180.00   0.0  0
 965  CONST_40  H33   C33  C32  C31   180.00   0.0  0
 965  CONST_41  H29   C29  C30  C31   180.00   0.0  0
 965  CONST_42  H31   C31  C30  C29   180.00   0.0  0
 965  CONST_43  H22   C22  C23  C18   180.00   0.0  0
 965  CONST_44  H21   C21  C22  C23   180.00   0.0  0
 965  CONST_45  H23   C23  C22  C21   180.00   0.0  0
 965  CONST_46  H03   C03  C02  C01   180.00   0.0  0
 965  CONST_47  H05   C05  C06  C01   180.00   0.0  0
 965  CONST_48  H06   C06  C01  C02   180.00   0.0  0
 965  CONST_49  H04   C04  C03  C02   180.00   0.0  0
 965  CONST_50  H02   C02  C03  C04   180.00   0.0  0
 965  CONST_51  H14   C14  C15  C10   180.00   0.0  0
 965  CONST_52  H12   C12  C11  C10   180.00   0.0  0
 965  CONST_53  H111  C11  C10  C15   180.00   0.0  0
 965  CONST_54  H13   C13  C14  C15   180.00   0.0  0
 965  CONST_55  H15   C15  C14  C13   180.00   0.0  0
 965  CONST_56  H37   O37  C35  O36     0.00   0.0  0
 965  Var_01    C15   C10  C07  C01    79.51  30.0  2
 965  Var_02    C10   C07  C01  C02   111.16  30.0  2
 965  Var_03    C31   C32  C34  C35    88.07  30.0  2
 965  Var_04    C33   C28  O27  C26  -179.75  30.0  2
 965  Var_05    C23   C18  C16  N09   -62.28  30.0  2
 965  Var_06    F41   C39  C20  C21    -1.03  30.0  2
 965  Var_07    C32   C34  C35  O37  -176.45  30.0  3
 965  Var_08    C25   C26  O27  C28   179.76  30.0  3
 965  Var_09    C18   C16  N09  C17   159.47  30.0  3
 965  Var_10    C01   C07  C08  N09  -179.85  30.0  3
 965  Var_11    C17   C25  C26  O27  -178.90  30.0  3
 965  Var_12    N09   C17  C25  C26  -176.71  30.0  3
 965  Var_13    C16   N09  C17  C25   -78.90  30.0  3
 965  Var_14    C07   C08  N09  C17   -70.67  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 965  plan-1  C34   0.020
 965  plan-1  C32   0.020
 965  plan-1  C31   0.020
 965  plan-1  C30   0.020
 965  plan-1  C29   0.020
 965  plan-1  C28   0.020
 965  plan-1  O27   0.020
 965  plan-1  C33   0.020
 965  plan-1  H31   0.020
 965  plan-1  H30   0.020
 965  plan-1  H29   0.020
 965  plan-1  H33   0.020
 965  plan-2  C16   0.020
 965  plan-2  C18   0.020
 965  plan-2  C23   0.020
 965  plan-2  C22   0.020
 965  plan-2  C21   0.020
 965  plan-2  C20   0.020
 965  plan-2  C19   0.020
 965  plan-2  CL4   0.020
 965  plan-2  C39   0.020
 965  plan-2  H23   0.020
 965  plan-2  H22   0.020
 965  plan-2  H21   0.020
 965  plan-3  C07   0.020
 965  plan-3  C01   0.020
 965  plan-3  C02   0.020
 965  plan-3  C03   0.020
 965  plan-3  C04   0.020
 965  plan-3  C05   0.020
 965  plan-3  C06   0.020
 965  plan-3  H02   0.020
 965  plan-3  H03   0.020
 965  plan-3  H04   0.020
 965  plan-3  H05   0.020
 965  plan-3  H06   0.020
 965  plan-4  C07   0.020
 965  plan-4  C10   0.020
 965  plan-4  C15   0.020
 965  plan-4  C14   0.020
 965  plan-4  C13   0.020
 965  plan-4  C12   0.020
 965  plan-4  C11   0.020
 965  plan-4  H15   0.020
 965  plan-4  H14   0.020
 965  plan-4  H13   0.020
 965  plan-4  H12   0.020
 965  plan-4  H111  0.020
 965  plan-5  O37   0.020
 965  plan-5  C35   0.020
 965  plan-5  O36   0.020
 965  plan-5  C34   0.020
 965  plan-5  H37   0.020

